FMO DATABASE

FMODB ID: XVK61

Calculation Name: 3GEF-A-Xray33

Preferred Name: Prelamin-A/C

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3GEF

Chain ID: A

ChEMBL ID: CHEMBL1293235

UniProt ID: P02545

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CSD=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1115528.080567
FMO2-HF: Nuclear repulsion	1064177.903707
FMO2-HF: Total energy	-51350.17686
FMO2-MP2: Total energy	-51498.585773

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:435:SER)

Summations of interaction energy for fragment #1(A:435:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-17.96	-10.995	1.452	-4.281	-4.137	-0.026

Interaction energy analysis for fragmet #1(A:435:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : 0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	437	SER	0	-0.065	-0.057	3.797	-0.819	1.828	-0.021	-1.366	-1.260	0.008
4	A	438	GLY	0	-0.047	-0.020	6.171	0.106	0.106	0.000	0.000	0.000	0.000
5	A	439	ARG	1	0.777	0.860	8.195	-0.113	-0.113	0.000	0.000	0.000	0.000
6	A	440	VAL	0	-0.030	-0.013	11.343	0.118	0.118	0.000	0.000	0.000	0.000
7	A	441	ALA	0	-0.006	0.013	12.334	-0.178	-0.178	0.000	0.000	0.000	0.000
8	A	442	VAL	0	0.037	0.006	14.908	0.043	0.043	0.000	0.000	0.000	0.000
9	A	443	GLU	-1	-0.824	-0.906	17.528	-0.236	-0.236	0.000	0.000	0.000	0.000
10	A	444	GLU	-1	-0.858	-0.935	20.451	-0.205	-0.205	0.000	0.000	0.000	0.000
11	A	445	VAL	0	-0.048	-0.024	21.486	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	446	ASP	-1	-0.781	-0.864	24.233	-0.206	-0.206	0.000	0.000	0.000	0.000
13	A	447	GLU	-1	-0.819	-0.922	27.828	-0.219	-0.219	0.000	0.000	0.000	0.000
14	A	448	GLU	-1	-0.940	-0.966	29.589	-0.167	-0.167	0.000	0.000	0.000	0.000
15	A	449	GLY	0	-0.018	0.007	28.280	0.004	0.004	0.000	0.000	0.000	0.000
16	A	450	LYS	1	0.960	0.969	28.999	0.169	0.169	0.000	0.000	0.000	0.000
17	A	451	PHE	0	-0.030	-0.018	25.842	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	452	VAL	0	0.020	0.019	20.088	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	453	ARG	1	0.890	0.957	22.665	0.248	0.248	0.000	0.000	0.000	0.000
20	A	454	LEU	0	-0.031	-0.018	16.540	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	455	ARG	1	0.853	0.909	17.889	0.271	0.271	0.000	0.000	0.000	0.000
22	A	456	ASN	0	-0.026	-0.002	15.665	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	457	LYS	1	0.923	0.951	12.857	0.519	0.519	0.000	0.000	0.000	0.000
24	A	458	SER	0	-0.005	0.001	13.436	0.060	0.060	0.000	0.000	0.000	0.000
25	A	459	ASN	0	0.033	0.000	15.533	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	460	GLU	-1	-0.800	-0.893	11.976	0.423	0.423	0.000	0.000	0.000	0.000
27	A	461	ASP	-1	-0.799	-0.898	15.333	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	462	GLN	0	0.009	0.024	10.085	0.053	0.053	0.000	0.000	0.000	0.000
29	A	463	SER	0	-0.049	-0.030	13.486	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	464	MET	0	-0.013	-0.023	12.979	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	465	GLY	0	0.035	0.030	14.789	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	466	ASN	0	-0.036	-0.017	14.819	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	467	TRP	0	0.010	0.032	9.875	-0.236	-0.236	0.000	0.000	0.000	0.000
34	A	468	GLN	0	-0.008	-0.040	13.422	0.241	0.241	0.000	0.000	0.000	0.000
35	A	469	ILE	0	-0.017	0.003	14.646	-0.106	-0.106	0.000	0.000	0.000	0.000
36	A	470	LYS	1	0.911	0.973	12.518	1.204	1.204	0.000	0.000	0.000	0.000
37	A	471	ARG	1	0.843	0.914	17.374	0.360	0.360	0.000	0.000	0.000	0.000
38	A	472	GLN	0	-0.031	-0.027	19.805	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	473	ASN	0	0.009	-0.001	21.581	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	474	GLY	0	0.041	0.012	25.160	0.013	0.013	0.000	0.000	0.000	0.000
41	A	475	ASP	-1	-0.913	-0.949	24.878	-0.299	-0.299	0.000	0.000	0.000	0.000
42	A	476	ASP	-1	-0.888	-0.916	26.484	-0.265	-0.265	0.000	0.000	0.000	0.000
43	A	477	PRO	0	-0.009	0.005	24.921	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	478	LEU	0	0.009	0.011	17.656	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	479	LEU	0	-0.045	-0.001	21.803	0.020	0.020	0.000	0.000	0.000	0.000
46	A	480	THR	0	0.022	-0.027	17.743	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	481	TYR	0	-0.018	0.026	19.489	0.073	0.073	0.000	0.000	0.000	0.000
48	A	482	TRP	0	0.043	0.007	15.822	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	483	PHE	0	0.008	0.011	16.718	0.067	0.067	0.000	0.000	0.000	0.000
50	A	484	PRO	0	0.027	0.015	19.385	0.000	0.000	0.000	0.000	0.000	0.000
51	A	485	PRO	0	0.028	0.003	19.191	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	486	LYS	1	0.937	0.970	18.921	0.138	0.138	0.000	0.000	0.000	0.000
53	A	487	PHE	0	0.010	0.018	18.371	0.040	0.040	0.000	0.000	0.000	0.000
54	A	488	THR	0	0.044	0.018	17.398	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	489	LEU	0	0.008	0.036	16.812	0.018	0.018	0.000	0.000	0.000	0.000
56	A	490	LYS	1	0.907	0.940	17.602	0.052	0.052	0.000	0.000	0.000	0.000
57	A	491	ALA	0	0.026	0.022	18.019	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	492	GLY	0	0.055	0.031	18.678	0.014	0.014	0.000	0.000	0.000	0.000
59	A	493	GLN	0	-0.058	-0.011	20.547	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	494	VAL	0	0.028	0.005	20.500	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	495	VAL	0	-0.017	0.005	20.063	0.021	0.021	0.000	0.000	0.000	0.000
62	A	496	THR	0	0.001	-0.013	22.497	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	497	ILE	0	-0.068	-0.016	20.571	0.012	0.012	0.000	0.000	0.000	0.000
64	A	498	TRP	0	0.022	-0.016	24.520	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	499	ALA	0	0.024	0.016	27.869	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	500	ALA	0	-0.036	-0.024	28.752	0.020	0.020	0.000	0.000	0.000	0.000
67	A	501	GLY	0	-0.002	-0.010	31.465	0.015	0.015	0.000	0.000	0.000	0.000
68	A	502	ALA	0	-0.030	0.001	31.621	0.009	0.009	0.000	0.000	0.000	0.000
69	A	503	GLY	0	-0.029	-0.008	33.677	0.008	0.008	0.000	0.000	0.000	0.000
70	A	504	ALA	0	0.021	0.032	32.241	0.010	0.010	0.000	0.000	0.000	0.000
71	A	505	THR	0	-0.011	-0.006	34.343	0.002	0.002	0.000	0.000	0.000	0.000
72	A	506	HIS	0	-0.027	-0.019	30.110	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	507	SER	0	0.029	0.000	30.030	0.019	0.019	0.000	0.000	0.000	0.000
74	A	508	PRO	0	-0.028	0.026	26.233	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	509	PRO	0	-0.035	-0.028	23.630	0.015	0.015	0.000	0.000	0.000	0.000
76	A	510	THR	0	0.040	-0.012	24.283	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	511	ASP	-1	-0.793	-0.850	26.239	-0.207	-0.207	0.000	0.000	0.000	0.000
78	A	512	LEU	0	-0.046	-0.027	22.492	0.010	0.010	0.000	0.000	0.000	0.000
79	A	513	VAL	0	0.060	0.044	26.520	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	514	TRP	0	0.002	0.004	23.452	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	515	LYS	1	0.926	0.944	26.468	0.221	0.221	0.000	0.000	0.000	0.000
82	A	516	ALA	0	-0.072	-0.050	28.270	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	517	GLN	0	0.078	0.067	26.388	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	518	ASN	0	0.009	-0.017	29.430	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	519	THR	0	0.024	0.008	29.940	0.004	0.004	0.000	0.000	0.000	0.000
86	A	520	TRP	0	-0.021	-0.012	20.975	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	521	GLY	0	0.000	0.002	26.013	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	522	CSD	-1	-0.904	-0.939	28.300	-0.224	-0.224	0.000	0.000	0.000	0.000
89	A	523	GLY	0	0.002	-0.020	30.294	0.000	0.000	0.000	0.000	0.000	0.000
90	A	524	ASN	0	0.012	-0.011	29.595	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	525	SER	0	-0.018	-0.014	24.724	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	526	LEU	0	0.041	0.040	24.024	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	527	ARG	1	0.761	0.859	13.213	0.877	0.877	0.000	0.000	0.000	0.000
94	A	528	THR	0	0.005	-0.017	18.211	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	529	ALA	0	-0.008	-0.004	13.116	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	530	LEU	0	0.001	0.012	12.157	0.092	0.092	0.000	0.000	0.000	0.000
97	A	531	ILE	0	-0.033	-0.019	9.963	-0.265	-0.265	0.000	0.000	0.000	0.000
98	A	532	ASN	0	0.061	0.018	4.991	1.064	1.064	0.000	0.000	0.000	0.000
99	A	533	SER	0	0.017	0.003	9.522	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	534	THR	0	-0.071	-0.026	6.395	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	535	GLY	0	0.025	0.012	8.839	0.149	0.149	0.000	0.000	0.000	0.000
102	A	536	GLU	-1	-0.841	-0.876	2.539	-21.782	-18.110	1.431	-2.583	-2.521	-0.033
103	A	537	GLU	-1	-0.824	-0.899	6.812	-0.946	-0.946	0.000	0.000	0.000	0.000
104	A	538	VAL	0	-0.024	-0.015	5.848	-0.557	-0.557	0.000	0.000	0.000	0.000
105	A	539	ALA	0	-0.025	0.002	8.046	0.330	0.330	0.000	0.000	0.000	0.000
106	A	540	MET	0	-0.001	0.013	11.529	0.015	0.015	0.000	0.000	0.000	0.000
107	A	541	ARG	1	0.908	0.955	14.698	0.435	0.435	0.000	0.000	0.000	0.000
108	A	542	LYS	1	0.884	0.945	18.332	0.390	0.390	0.000	0.000	0.000	0.000
109	A	543	LEU	0	-0.009	0.008	20.721	0.023	0.023	0.000	0.000	0.000	0.000
110	A	544	VAL	0	-0.009	-0.012	24.009	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	545	ARG	1	0.908	0.961	26.614	0.203	0.203	0.000	0.000	0.000	0.000
112	A	546	SER	0	-0.038	-0.029	30.363	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	547	VAL	0	0.009	0.018	27.791	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	548	THR	0	0.007	0.003	30.977	0.013	0.013	0.000	0.000	0.000	0.000
115	A	549	VAL	0	-0.037	-0.010	29.742	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	550	VAL	0	-0.001	-0.004	31.292	0.007	0.007	0.000	0.000	0.000	0.000
117	A	551	GLU	-1	-0.980	-1.000	31.606	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	552	ASP	-2	-1.841	-1.879	33.655	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	401	HOH	0	-0.011	-0.011	20.856	0.004	0.004	0.000	0.000	0.000	0.000
120	A	405	HOH	0	-0.032	-0.031	27.167	0.005	0.005	0.000	0.000	0.000	0.000
121	A	406	HOH	0	0.121	0.122	6.201	0.097	0.097	0.000	0.000	0.000	0.000
122	A	407	HOH	0	-0.012	-0.011	9.435	0.068	0.068	0.000	0.000	0.000	0.000
123	A	410	HOH	0	-0.004	-0.016	8.239	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	411	HOH	0	-0.003	-0.007	25.922	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	412	HOH	0	0.002	-0.013	23.993	0.006	0.006	0.000	0.000	0.000	0.000
126	A	414	HOH	0	0.003	0.000	23.645	0.006	0.006	0.000	0.000	0.000	0.000
127	A	415	HOH	0	-0.002	0.005	15.489	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	417	HOH	0	0.010	0.011	17.079	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	419	HOH	0	-0.005	-0.015	9.439	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	420	HOH	0	0.006	0.007	22.359	0.002	0.002	0.000	0.000	0.000	0.000
131	A	428	HOH	0	-0.014	-0.015	27.216	0.002	0.002	0.000	0.000	0.000	0.000
132	A	429	HOH	0	0.005	-0.003	17.121	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	431	HOH	0	0.019	0.018	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	432	HOH	0	0.000	-0.016	7.288	0.030	0.030	0.000	0.000	0.000	0.000
135	A	554	HOH	0	-0.052	-0.032	36.274	0.001	0.001	0.000	0.000	0.000	0.000
136	A	556	HOH	0	-0.019	-0.022	23.531	0.008	0.008	0.000	0.000	0.000	0.000
137	A	557	HOH	0	-0.038	-0.037	29.098	0.007	0.007	0.000	0.000	0.000	0.000
138	A	558	HOH	0	0.014	0.016	26.476	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	559	HOH	0	-0.071	-0.051	3.932	0.786	0.832	-0.001	-0.008	-0.038	0.000
140	A	560	HOH	0	-0.088	-0.088	6.553	-0.279	-0.279	0.000	0.000	0.000	0.000
141	A	561	HOH	0	0.014	0.013	22.411	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	562	HOH	0	-0.043	-0.043	19.626	0.010	0.010	0.000	0.000	0.000	0.000
143	A	563	HOH	0	-0.025	-0.001	12.062	0.023	0.023	0.000	0.000	0.000	0.000
144	A	564	HOH	0	-0.007	0.015	21.394	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	565	HOH	0	0.032	0.022	17.476	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	566	HOH	0	-0.037	-0.028	23.661	0.002	0.002	0.000	0.000	0.000	0.000
147	A	567	HOH	0	0.035	0.028	30.194	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	568	HOH	0	0.051	0.031	31.680	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	569	HOH	0	0.013	0.002	26.429	0.008	0.008	0.000	0.000	0.000	0.000
150	A	570	HOH	0	-0.063	-0.051	36.333	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	571	HOH	0	-0.020	-0.031	31.777	0.000	0.000	0.000	0.000	0.000	0.000
152	A	572	HOH	0	-0.030	-0.021	36.568	0.002	0.002	0.000	0.000	0.000	0.000
153	A	573	HOH	0	0.002	-0.015	31.839	0.003	0.003	0.000	0.000	0.000	0.000
154	A	574	HOH	0	0.019	0.021	12.865	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	576	HOH	0	-0.036	-0.017	33.883	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	577	HOH	0	-0.035	-0.028	20.663	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	578	HOH	0	-0.075	-0.048	22.771	0.010	0.010	0.000	0.000	0.000	0.000
158	A	579	HOH	0	-0.032	-0.014	27.463	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	583	HOH	0	-0.009	-0.003	19.588	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	586	HOH	0	-0.054	-0.036	22.106	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	587	HOH	0	0.013	0.008	23.215	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	590	HOH	0	0.003	0.006	30.385	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	591	HOH	0	-0.045	-0.028	22.925	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	595	HOH	0	0.006	-0.001	28.579	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	596	HOH	0	-0.013	-0.023	34.568	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	600	HOH	0	0.005	0.009	34.482	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	601	HOH	0	-0.023	-0.017	18.905	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	602	HOH	0	0.040	0.023	7.169	0.086	0.086	0.000	0.000	0.000	0.000
169	A	603	HOH	0	0.058	0.031	32.685	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	606	HOH	0	0.035	0.020	24.027	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	624	HOH	0	0.043	0.031	5.572	-0.425	-0.425	0.000	0.000	0.000	0.000
172	A	625	HOH	0	0.060	0.041	24.686	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	629	HOH	0	-0.018	-0.019	32.049	0.003	0.003	0.000	0.000	0.000	0.000
174	A	632	HOH	0	-0.024	-0.014	36.520	0.002	0.002	0.000	0.000	0.000	0.000
175	A	645	HOH	0	-0.028	-0.013	21.552	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	658	HOH	0	0.026	0.020	31.847	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	660	HOH	0	-0.030	-0.023	18.824	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	662	HOH	0	0.041	0.028	18.981	0.011	0.011	0.000	0.000	0.000	0.000
179	A	673	HOH	0	-0.004	-0.023	2.842	2.103	2.703	0.043	-0.324	-0.318	-0.001
180	A	674	HOH	0	-0.015	-0.022	21.966	0.005	0.005	0.000	0.000	0.000	0.000
181	A	691	HOH	0	0.015	0.001	23.175	0.007	0.007	0.000	0.000	0.000	0.000
182	A	697	HOH	0	-0.008	-0.005	16.818	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	709	HOH	0	-0.037	-0.012	29.120	0.005	0.005	0.000	0.000	0.000	0.000
184	B	595	HOH	0	-0.022	-0.021	9.944	0.085	0.085	0.000	0.000	0.000	0.000
185	B	616	HOH	0	0.036	0.024	14.342	0.003	0.003	0.000	0.000	0.000	0.000
186	B	713	HOH	0	-0.016	-0.010	31.775	0.003	0.003	0.000	0.000	0.000	0.000
187	C	555	HOH	0	0.013	0.026	22.824	0.003	0.003	0.000	0.000	0.000	0.000
188	C	556	HOH	0	0.032	0.018	30.538	0.001	0.001	0.000	0.000	0.000	0.000
189	C	563	HOH	0	-0.026	-0.018	29.265	-0.005	-0.005	0.000	0.000	0.000	0.000
190	D	638	HOH	0	-0.002	-0.020	22.572	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:435:SER)